Vibrational & electronic structure theory · 2010

Fast coupled-cluster singles and doubles for extended systems: Application to the anharmonic vibrational frequencies of polyethylene in the Γ approximation

Murat Keçeli, So Hirata

Physical Review B 82, 115107 (2010)

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Summary

Introduces the mod-n wave-vector downsampling scheme that accelerates periodic CCSD and MP3 correlation-energy calculations by two to three orders of magnitude with negligible error, enabling anharmonic vibrational frequencies of polyethylene.

Keywords

coupled clusterperiodic systemsBrillouin-zone samplingpolyethyleneanharmonic vibrationselectron correlationpolymers

Cite

@article{2010_keceli_fast_ccsd_extended_systems,
  title = {Fast coupled-cluster singles and doubles for extended systems: Application to the anharmonic vibrational frequencies of polyethylene in the Γ approximation},
  author = {Murat Keçeli and So Hirata},
  journal = {Physical Review B 82, 115107 (2010)},
  year = {2010}
}